N-(2-chloro-4-fluorophenyl)-3-ethoxyspiro[3.4]octan-1-amine

C16H21ClFNO — CID 64864610

IUPACN-(2-chloro-4-fluorophenyl)-3-ethoxyspiro[3.4]octan-1-amine
SMILESCCOC1CC(Nc2ccc(F)cc2Cl)C12CCCC2
InChIInChI=1S/C16H21ClFNO/c1-2-20-15-10-14(16(15)7-3-4-8-16)19-13-6-5-11(18)9-12(13)17/h5-6,9,14-15,19H,2-4,7-8,10H2,1H3
InChIKeyPDGYFZRQKXBMMP-UHFFFAOYSA-N
MW297.80 g/mol
LogP4.63
Rot. Bonds4

About N-(2-chloro-4-fluorophenyl)-3-ethoxyspiro[3.4]octan-1-amine

N-(2-chloro-4-fluorophenyl)-3-ethoxyspiro[3.4]octan-1-amine (PubChem CID 64864610) has the molecular formula C16H21ClFNO and a molecular weight of 297.80 g/mol. Its IUPAC name is N-(2-chloro-4-fluorophenyl)-3-ethoxyspiro[3.4]octan-1-amine.

Molecular Properties

Compound NameN-(2-chloro-4-fluorophenyl)-3-ethoxyspiro[3.4]octan-1-amine
PubChem CID64864610
Molecular FormulaC16H21ClFNO
Molecular Weight297.80 g/mol
Exact Mass297.13
IUPAC NameN-(2-chloro-4-fluorophenyl)-3-ethoxyspiro[3.4]octan-1-amine
SMILESCCOC1CC(Nc2ccc(F)cc2Cl)C12CCCC2
InChIInChI=1S/C16H21ClFNO/c1-2-20-15-10-14(16(15)7-3-4-8-16)19-13-6-5-11(18)9-12(13)17/h5-6,9,14-15,19H,2-4,7-8,10H2,1H3
InChIKeyPDGYFZRQKXBMMP-UHFFFAOYSA-N
XLogP4.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.80
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-4-fluorophenyl)-3-ethoxyspiro[3.4]octan-1-amine?
The IUPAC name of N-(2-chloro-4-fluorophenyl)-3-ethoxyspiro[3.4]octan-1-amine (CID 64864610) is N-(2-chloro-4-fluorophenyl)-3-ethoxyspiro[3.4]octan-1-amine.
What is the SMILES notation for N-(2-chloro-4-fluorophenyl)-3-ethoxyspiro[3.4]octan-1-amine?
The canonical SMILES for N-(2-chloro-4-fluorophenyl)-3-ethoxyspiro[3.4]octan-1-amine is CCOC1CC(Nc2ccc(F)cc2Cl)C12CCCC2.
What is the InChIKey of N-(2-chloro-4-fluorophenyl)-3-ethoxyspiro[3.4]octan-1-amine?
The InChIKey is PDGYFZRQKXBMMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClFNO/c1-2-20-15-10-14(16(15)7-3-4-8-16)19-13-6-5-11(18)9-12(13)17/h5-6,9,14-15,19H,2-4,7-8,10H2,1H3.
What are the key properties of N-(2-chloro-4-fluorophenyl)-3-ethoxyspiro[3.4]octan-1-amine?
N-(2-chloro-4-fluorophenyl)-3-ethoxyspiro[3.4]octan-1-amine has a molecular weight of 297.80 g/mol, XLogP of 4.63, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-4-fluorophenyl)-3-ethoxyspiro[3.4]octan-1-amine is sourced from PubChem (CID 64864610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).